potassium chlorate-18O3 | 82664-91-3

• 物质功能分类: 无机化工 - 无机盐
• 英文名称: potassium chlorate-18O3
• CAS: 82664-91-3
• 化学式: ClO₃*K
• 分子量: 128.551
• InChiKey: VKJKEPKFPUWCAS-HHKSVJRBSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -6.56
• 重原子数：
  5.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  69.18
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  potassium chlorate-18O3 以 not given 为溶剂， 生成
  参考文献：
  名称：

  Charge transfer complexes of molecular oxygen in NaClO₃and KClO₃studied by resonance Raman and infrared spectroscopy^a)

  摘要：

  The complex point defects [ClO−,O2] and [ClO−2,O2], formed by photolysis of crystalline NaClO3 and KClO3 at 15 or 77 K, were studied by resonance Raman and infrared spectroscopy. The vibrational frequencies correspond closely to those of the individual species whereas a variety of other properties is peculiar to the complexes. Thus, they have optical absorptions in the visible spectral region, the vibrations of both components are resonance Raman active under excitation with visible light, and the vibration of O2 is active in the infrared. A model which accounts for these properties in terms of charge transfer between the two components of the complex is described. Estimates based on the intensities of the infrared and optical absorptions suggest that 0.01–0.03 electron is transferred from ClO− to O2 in the ground state of the complex. The effects of the librational motion of the O2 molecules and the photoinduced reorientations of some of the defects are described.

  DOI：

  10.1063/1.445076
• 作为产物：
  描述：

  potassium chloride 、 重氧水 以 further solvent(s) 为溶剂， 生成 potassium chlorate-18O3
  参考文献：
  名称：

  Charge transfer complexes of molecular oxygen in NaClO₃and KClO₃studied by resonance Raman and infrared spectroscopy^a)

  摘要：

  The complex point defects [ClO−,O2] and [ClO−2,O2], formed by photolysis of crystalline NaClO3 and KClO3 at 15 or 77 K, were studied by resonance Raman and infrared spectroscopy. The vibrational frequencies correspond closely to those of the individual species whereas a variety of other properties is peculiar to the complexes. Thus, they have optical absorptions in the visible spectral region, the vibrations of both components are resonance Raman active under excitation with visible light, and the vibration of O2 is active in the infrared. A model which accounts for these properties in terms of charge transfer between the two components of the complex is described. Estimates based on the intensities of the infrared and optical absorptions suggest that 0.01–0.03 electron is transferred from ClO− to O2 in the ground state of the complex. The effects of the librational motion of the O2 molecules and the photoinduced reorientations of some of the defects are described.

  DOI：

  10.1063/1.445076

文献信息

• M−O Bonding Beyond the Oxo Wall: Spectroscopy and Reactivity of Cobalt(III)‐Oxyl and Cobalt(III)‐Oxo Complexes
  作者：Erik Andris、Rafael Navrátil、Juraj Jašík、Martin Srnec、Mònica Rodríguez、Miquel Costas、Jana Roithová

  DOI：10.1002/anie.201904546

  日期：2019.7.8

  observed in the gas phase for small, coordinatively unsaturated metal complexes. Multireference ab‐initio calculations suggest that 2, formally a cobalt(IV)‐oxo complex, is best described as cobalt(III)‐oxyl. Our results provide important data on changes to metal‐oxo bonding behind the oxo wall and show that cobalt‐oxo complexes are promising targets for developing highly active C−H oxidation catalysts

  晚期过渡金属的末端羰基配合物是经常提出的反应性中间体。但是，在第8组之外几乎不为人所知。我们使用质谱法制备并表征了两种此类配合物：[[（N4Py）Co III（O）] +（1）和[（N4Py）Co IV（O）] 2+（2）。红外光解离光谱法显​​示，由于缺乏化学反应性，1中的Co-O键相当牢固。相反，2具有非常弱的Co-O键，其特征在于≤659cm -1的拉伸频率。因此，2可以从未活化的仲烷烃中提取氢原子。以前，这种反应性只在气相中观察到了小的，配位不饱和的金属络合物。多参考从头计算表明，2（形式上为钴（IV）-氧代络合物）最好被描述为钴（III）-氧。我们的研究结果提供了有关羰基壁后面金属-羰基键合变化的重要数据，并表明钴-羰基配合物是开发高活性CH氧化催化剂的有希望的目标。